737278
  -OEChem-06192423173D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4777   -0.7132   -0.9245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -2.0165   -0.1001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -2.1890   -0.9986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -2.1007    1.1650 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.4503    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.1924    0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -0.0775   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    0.5529    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.9450    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.6843   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -1.5670    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    2.7068   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    2.0764   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.2788    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.8383    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    2.5119    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.2146   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.2012    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.7910   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    2.6698   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -1.8295    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.7179    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
737278

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
7
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 1.16
12 -0.15
13 -0.15
14 0.57
15 0.35
16 0.15
17 0.15
18 0.37
19 0.15
2 -0.34
20 0.15
3 -0.34
4 -0.34
5 -0.57
6 -0.55
7 -0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 donor
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000B3FFE00000001

> <PUBCHEM_MMFF94_ENERGY>
33.6458

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411130316687149440
13380535 76 18196928868611356799
15669948 3 18336261263159158490
16945 1 18337945684486309553
193761 8 18121494923979664077
20510252 161 18341891904743430512
20524608 308 18342173323906522046
20645476 183 17749682791597505036
20645477 70 16751542086123845415
20711985 365 18410572903057095428
20871998 184 18343301495951239191
20871998 22 18123193669127579747
20871999 31 18408045113013776860
21524375 3 18120087278180439545
22802520 49 18343302574151573608
2334 1 18266173022989777608
23402539 116 18270667680727515637
23419403 2 14185297129318508487
23526114 1 16896518187117989436
23557571 272 18341902930705272276
23559900 14 18199465473146249002
2748010 2 18267574878719094600
4175511 318 17968375632945519564
43471831 8 18046622309359159443
54173680 148 18409728482337567235
5706482 22 18195512702167209985
7364860 26 17402891618955197673
74978 22 18410009901870339952
81228 2 18335975475703298393
81539 233 17684929103211588133
8809292 202 18411140212565846032
93112 12 18410576159006517116
9709674 26 18271242725503969254

> <PUBCHEM_SHAPE_MULTIPOLES>
277.89
5.74
2.75
0.8
7.32
0.41
0.03
-0.03
0.99
-2.31
0.01
0.29
0.23
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.481

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
